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Bump pymatgen from 2022.9.21 to 2022.11.7 #337

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merged 1 commit into from
Dec 14, 2022

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@dependabot dependabot bot commented on behalf of github Nov 10, 2022

Bumps pymatgen from 2022.9.21 to 2022.11.7.

Release notes

Sourced from pymatgen's releases.

v2022.11.7

What's Changed

New Contributors

Full Changelog: materialsproject/pymatgen@v2022.11.1...v2022.11.7

v2022.11.1

  • Order of kwargs fmt and filename in Structure.to() swapped for ease of use (note: this can break codes that do not use these options as kwargs).
  • @​yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
  • EnumerateStructureTransformation now supports m3gnet_relax or m3gnet_static options.

v2022.10.22

  • Allow env settings to override .pmgrc.yaml (@​janosh)
  • Add EntryLike type (@​janosh)
  • Update spglib to 2.0+.
Changelog

Sourced from pymatgen's changelog.

v2022.11.7

  • PR #2724 from @​janosh: raise ValueError in SpacegroupAnalyzer.get_symmetrized_structure() if spglib returns no symmetries
  • PR #2720 by @​utf: Fix tensor mapping
  • PR #2562 from @​sudarshanv01: In case the Fock-matrix and eigenvalues are requested by the user (though the flags scf_final_print or scf_print), outputs.py now allows parsing both these quantities.

v2022.11.1

  • Order of kwargs fmt and filename in Structure.to() swapped for ease of use (note: this can break codes that do not use these options as kwargs).
  • @​yuzie007 Parse "Atomic configuration" in POTCAR (52 and 54). Useful for estimating a reasonable NBANDS value.
  • EnumerateStructureTransformation now supports m3gnet_relax or m3gnet_static options.

v2022.10.22

  • Allow env settings to override .pmgrc.yaml (@​janosh)
  • Add EntryLike type (@​janosh)
  • Update spglib to 2.0+.
  • @​cnncnnzh Method to plot the atom-resolved phonon band structures.
  • @​jmmshn More Flexible reproduction of VASP's optical code
  • @​Ameyanagi Fix the sorting of the FEFF IO module to create ATOMS input.
  • @​JaGeo Extend the ThermalDisplacementMatrices class to read cif files in P1 format.
  • @​rkingsbury Changes to FEFF I/O to support the use of non-periodic input structures.
  • @​jmmshn Merge Waverder and Wavederf
  • @​jmmshn Set the structure_charge while parsing Potcar
Commits
  • 6b520e3 Do not introduce zero magmoms in SpacegroupAnalyzer (#2727)
  • c70a590 Merge pull request #2728 from materialsproject/fix-release-wf
  • 32068db fix test_entry_like() not including all subclasses
  • 205ea3e pin up spglib>=2.0.2 to fix CI segfault
  • 31b4191 fix copy-paste error continue-on-error: true in test.yml's pytest step
  • fee74a3 remove deprecated setup_requires from setup.py
  • 33bb516 merge .github/workflows/release.yml into test.yml
  • d17a0f4 VaspInputSet couldn't write cif structures (#2721)
  • c7fe7f5 Release v2022.11.7 (#2726)
  • ffbebce Merge pull request #2724 from materialsproject/gh-2723
  • Additional commits viewable in compare view

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Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.9.21 to 2022.11.7.
- [Release notes](https://github.com/materialsproject/pymatgen/releases)
- [Changelog](https://github.com/materialsproject/pymatgen/blob/master/CHANGES.rst)
- [Commits](materialsproject/pymatgen@v2022.9.21...v2022.11.7)

---
updated-dependencies:
- dependency-name: pymatgen
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
@dependabot dependabot bot added the dependencies Pull requests that update a dependency file label Nov 10, 2022
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Pull Request Test Coverage Report for Build 3437019487

  • 0 of 0 changed or added relevant lines in 0 files are covered.
  • 6 unchanged lines in 1 file lost coverage.
  • Overall coverage decreased (-0.3%) to 80.116%

Files with Coverage Reduction New Missed Lines %
pymatgen/analysis/diffusion/neb/pathfinder.py 6 93.89%
Totals Coverage Status
Change from base Build 3208032789: -0.3%
Covered Lines: 1656
Relevant Lines: 2067

💛 - Coveralls

@shyuep shyuep merged commit 318f1bb into master Dec 14, 2022
@dependabot dependabot bot deleted the dependabot/pip/pymatgen-2022.11.7 branch December 14, 2022 20:54
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